GENERAL INFO

Title: Flumethrin_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460075
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.744574
Cl2 C26 1.730860
F3 C29 1.334992
O4 C14 1.344721
O4 C16 1.425351
O5 C14 1.204081
O6 C27 1.357426
O6 C30 1.372827
N7 C21 1.148284
C8 C11 1.510173
C8 C9 1.500450
C8 C10 1.516196
C8 C12 1.509451
C9 C13 1.466571
C9 C10 1.521831
C9 H36 1.083993
C10 H37 1.083904
C10 C14 1.471643
C11 H39 1.092099
C11 H40 1.091670
C11 H38 1.089471
C12 H41 1.087461
C12 H43 1.092081
C12 H42 1.092000
C13 H44 1.084346
C13 C15 1.333710
C15 C17 1.471576
C16 C18 1.507033
C16 C21 1.464421
C16 H45 1.094084
C17 C19 1.395215
C17 C20 1.394900
C18 C25 1.387079
C18 C24 1.390697
C19 C22 1.385112
C19 H46 1.082381
C20 C23 1.384399
C20 H47 1.081991
C22 C26 1.385522
C22 H49 1.081649
C23 C26 1.386078
C23 H50 1.081653
C24 C27 1.384332
C24 H48 1.084329
C25 H51 1.081857
C25 C28 1.386902
C27 C29 1.390313
C28 C29 1.377015
C28 H52 1.081984
C30 C32 1.386551
C30 C31 1.388992
C31 C33 1.387401
C31 H53 1.082855
C32 C34 1.387615
C32 H54 1.082689
C33 H55 1.082310
C33 C35 1.388341
C34 C35 1.387828
C34 H56 1.082225
C35 H57 1.081980

Solvation input

CPCM Dielectric -0.03610072Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2381.01601370 Eh
Nuclear Repulsion 3605.04379409 Eh
Electronic Energy -5986.05980779 Eh
One Electron Energy -10429.33522628 Eh
Two Electron Energy 4443.27541849 Eh
Potential Energy -4754.49889747 Eh
Kinetic Energy 2373.48288376 Eh
Virial Ratio 2.00317387
Dispersion correction -0.028465212 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.45877 13.54219 0.08342
y -11.87571 12.11339 0.23768
z -16.86839 15.61689 -1.25150
μ [Debye] 3.24486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.0160137 Eh
Final Single Point Energy -2381.04447891
CPCM Dielectric -0.03610072 Eh
Nuclear Repulsion 3605.04379409 Eh
Dispersion correction -0.028465212 Eh

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